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Updates Data Dictionary
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Closes #238
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slackline committed Mar 20, 2024
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# Data Dictionary

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*We are currently updating the nomenclature of many of the data in `pgfinder`. For now, use this page with caution.*

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Effective use of `pgfinder` requires an understanding of the inputs and outputs of the software.

## Inputs
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`pgfinder` outputs `CSV` (`.csv`) files. The columns in these files depend on the input file format.

### FTRS Output Files

The column name of the first column contains [embedded metadata](#embedded-metadata) on the provenance of the file. Subsequent columns are defined as follows:

| Column | Description | Unit |
|---------------------|--------------------------------------------------------------------------------|------|
| ID | Feature identified from ions corresponding to the same mass and retention time | NA |
| xicStart | Extracted ion chromatogram starting time point | min |
| xicEnd | Extracted ion chromatogram starting time point | min |
| ionCount | Number of occurrence for ions corresponding to the same feature | NA |
| chargeOrder | Observed ion charge states | NA |
| rt | Retention time | min |
| mwMonoisotopic | Observed monoisotopic mass | Da |
| theo_mwMonoisotopic | Theoretical monoisotopic mass | Da |
| inferredStructure | Inferred muropeptide structure | NA |
| maxIntensity | Signal intensity calculated from Extracted Ion Chromatograms | NA |

### MaxQuant Output Files

The column name of the first column contains [embedded metadata](#embedded-metadata) on the provenance of the file. Subsequent columns are defined as follows:

| Column | Description | Unit |
|---|---|---|
| ID | Feature identified from ions corresponding to the same mass and retention time | NA |
| rt | Retention time | min |
| rt_length | Time window used to quantify signal intensity based on Extracted Ion Chromatograms | min |
| mwMonoisotopic | Observed monoisotopic mass | Da |
| theo_mwMonoisotopic | Theoretical monoisotopic mass | Da |
| inferredStructure | Inferred muropeptide structure | NA |
| maxIntensity | Signal intensity calculated from Extracted Ion Chromatograms | NA |

### Embedded Metadata

The first column contains the following metadata

| Data | Description |
|---|---|
| file | Input data file |
| masses_file | Mass list file |
| modifications | List of [modifications](#modifications) |
| ppm | ppm tolerance |
| rt_window | Window used for in-source decay correction (min) |
| `file` | Input data file |
| `masses_file` | Mass list file |
| `rt_window` | Retention time window |
| `modifications` | List of [modifications](#modifications) |
| `ppm` | ppm tolerance |
| `consolidation_ppm` | ppm tolerance for consolidation |
| `version` | PGFinder version used in analysis |

### PGFinder Output

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